CID 19568

Ambuside

Structural Information

Molecular Formula

C₁₃H₁₆ClN₃O₅S₂

SMILES

CC(=O)C=CNC1=CC(=C(C=C1S(=O)(=O)NCC=C)S(=O)(=O)N)Cl

InChI

InChI=1S/C13H16ClN3O5S2/c1-3-5-17-24(21,22)13-8-12(23(15,19)20)10(14)7-11(13)16-6-4-9(2)18/h3-4,6-8,16-17H,1,5H2,2H3,(H2,15,19,20)

InChIKey

LTSOENFXCPOCHG-UHFFFAOYSA-N

Compound name

4-chloro-6-(3-oxobut-1-enylamino)-1-N-prop-2-enylbenzene-1,3-disulfonamide

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 6550
Patents: 393.022 Da
Monoisotopic Mass: 1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	394.029276	185.2
[M+Na]+	416.011218	191.4
[M-H]-	392.014724	187.5
[M+NH4]+	411.055823	196.2
[M+K]+	431.985158	183.5
[M+H-H2O]+	376.019260	179.1
[M+HCOO]-	438.020201	192.8
[M+CH3COO]-	452.035851	219.2
[M+Na-2H]-	413.996666	186.7
[M]+	393.02145142	188.7
[M]-	393.02254858	188.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe